methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate

C13H11BrN2O3 — CID 42883415

IUPACmethyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cncc(Br)c2=O)c1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)10-4-2-3-9(5-10)7-16-8-15-6-11(14)12(16)17/h2-6,8H,7H2,1H3
InChIKeyIZWNFPYRAWVDPB-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate

methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate (PubChem CID 42883415) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
PubChem CID42883415
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cncc(Br)c2=O)c1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)10-4-2-3-9(5-10)7-16-8-15-6-11(14)12(16)17/h2-6,8H,7H2,1H3
InChIKeyIZWNFPYRAWVDPB-UHFFFAOYSA-N
XLogP1.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729611
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
5-bromo-3-[(2-hydrazinyl-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310429
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate (CID 42883415) is methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2cncc(Br)c2=O)c1.
What is the InChIKey of methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate?
The InChIKey is IZWNFPYRAWVDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-13(18)10-4-2-3-9(5-10)7-16-8-15-6-11(14)12(16)17/h2-6,8H,7H2,1H3.
What are the key properties of methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate?
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate has a molecular weight of 323.15 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate is sourced from PubChem (CID 42883415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).